CID 510634

Benzenebutanoic acid, 2-(3-carboxypropoxy)-a,g-dioxo-

Structural Information

Molecular Formula
C14H14O7
SMILES
C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)OCCCC(=O)O
InChI
InChI=1S/C14H14O7/c15-10(8-11(16)14(19)20)9-4-1-2-5-12(9)21-7-3-6-13(17)18/h1-2,4-5H,3,6-8H2,(H,17,18)(H,19,20)
InChIKey
AGHCKBNHUNVYMS-UHFFFAOYSA-N
Compound name
4-[2-(3-carboxypropoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.07394 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08122 162.1
[M+Na]+ 317.06316 166.8
[M-H]- 293.06666 162.5
[M+NH4]+ 312.10776 175.2
[M+K]+ 333.03710 165.8
[M+H-H2O]+ 277.07120 155.5
[M+HCOO]- 339.07214 180.3
[M+CH3COO]- 353.08779 197.4
[M+Na-2H]- 315.04861 161.5
[M]+ 294.07339 165.2
[M]- 294.07449 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.